Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl2B2Se7 + Tl3BSe3 + B |
Band Gap1.311 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 108.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 108.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 303.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 216.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 129.0 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 165.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 110.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 303.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 -1 1> | 160.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 303.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 182.1 |
SiC (mp-7631) | <1 1 1> | <1 -1 1> | 160.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 -1> | 220.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 303.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 182.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 303.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 303.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 303.6 |
C (mp-48) | <1 0 1> | <1 0 -1> | 257.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 303.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 303.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 -1> | 165.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 303.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 303.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 242.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 242.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 242.9 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 242.9 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 216.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 121.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 240.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2B2Se7 (mp-5004) | 0.4421 | 0.000 | 3 |
Ba2B4Se13 (mp-30105) | 0.4112 | 0.000 | 3 |
Tl3B3S10 (mp-17823) | 0.2670 | 0.000 | 3 |
K2B2Se7 (mp-542637) | 0.4642 | 0.000 | 3 |
Tl2B2Se7 (mp-16183) | 0.4839 | 0.000 | 3 |
CsAgPSe3 (mp-865980) | 0.5070 | 0.000 | 4 |
KInSnSe4 (mp-568379) | 0.6775 | 0.000 | 4 |
Rb2AgSbS4 (mp-557540) | 0.6939 | 0.000 | 4 |
TlInSiS4 (mp-556744) | 0.4710 | 0.000 | 4 |
GaAg(PSe3)2 (mp-654129) | 0.7099 | 0.000 | 4 |
GeS2 (mp-542613) | 0.6369 | 0.000 | 2 |
GeS2 (mp-622213) | 0.7294 | 0.049 | 2 |
Ge4Se9 (mp-680333) | 0.6056 | 0.027 | 2 |
GeS2 (mp-572892) | 0.5932 | 0.030 | 2 |
GeSe2 (mp-540625) | 0.5835 | 0.021 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d B Se |
Final Energy/Atom-4.1088 eV |
Corrected Energy-140.9212 eV
Uncorrected energy = -131.4812 eV
Composition-based energy adjustment (-0.472 eV/atom x 20.0 atoms) = -9.4400 eV
Corrected energy = -140.9212 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)